# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 21:54:21 2022
#   Inital geometry file: a 150 line input string
#   Ligand name: (3'R)-2-[(cyclopropylmethyl)amino]-6-(4-methoxyphenyl)-1'-[(1H-pyrazol-5-yl)methyl]-5,6-dihydro-7H-spiro[pyrido[4,3-d]pyrimidine-8,3'-pyrrolidin]-7-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)N2Cc3cnc(NCC4CC4)nc3[C@]5(CCN(Cc6[nH]ncc6)C5)C2=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 7UB  7UB  "(3'R)-2-[(cyclopropylmethyl)amino]-6-(4-methoxyphenyl)-1'-[(1H-pyrazol-5-yl)methyl]-5,6-dihydro-7H-spiro[pyrido[4,3-d]pyrimidine-8,3'-pyrrolidin]-7-one"  ligand  63  34  .  2022-09-16  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7UB
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 7UB  C4   C  CR66  0   0.376  -4.0914  6.4091  -45.2278
 7UB  C5   C  CR66  0  -0.081  -4.4649  6.3768  -46.5620
 7UB  C6   C  CR16  0  -0.047  -5.7151  6.9039  -46.8496
 7UB  N1   N  N     0  -0.458  -6.5208  7.3960  -45.9288
 7UB  N3   N  N     0  -0.484  -4.8754  6.9017  -44.2867
 7UB  C2   C  CR6   0   0.593  -6.0665  7.3735  -44.6668
 7UB  CAB  C  CR6   0   0.601  -1.7149  6.0884  -45.9377
 7UB  CAC  C  CR6   0  -0.390  -2.7628  5.8051  -44.8536
 7UB  CAF  C  C     0  -0.349  -3.5435  5.7977  -47.5808
 7UB  CAL  C  CH2   0  -0.237  -2.9021  4.2706  -44.7234
 7UB  CAN  C  CH2   0  -0.268  -1.6136  4.8951  -42.8989
 7UB  CAO  C  CH2   0  -0.457  -2.2358  6.1817  -43.4627
 7UB  CAQ  C  CH2   0  -0.307  -6.6037  7.8332  -42.3039
 7UB  CAS  C  CR6   0   0.294  -1.2181  6.1459  -48.2846
 7UB  CAT  C  CR16  0  -0.256  -0.4074  5.0761  -48.6248
 7UB  CAU  C  CR16  0  -0.386   0.4795  5.1649  -49.6907
 7UB  CAV  C  CR6   0   0.386   0.5509  6.3399  -50.4365
 7UB  CAW  C  CR16  0  -0.342  -0.2682  7.4190  -50.0943
 7UB  CAX  C  CR16  0  -0.257  -1.1390  7.3203  -49.0267
 7UB  CAY  C  CH1   0  -0.248  -6.8361  6.4760  -41.6893
 7UB  CAZ  C  CH2   0  -0.488  -7.2450  6.3848  -40.2524
 7UB  CBA  C  CH2   0  -0.483  -8.2276  6.0525  -41.3361
 7UB  CBB  C  CR5   0   0.402  -0.2853  2.1882  -43.0902
 7UB  CBE  C  CR15  0  -0.083   1.5661  1.4163  -42.1845
 7UB  CBF  C  CR15  0  -0.530   0.1645  1.3443  -42.0989
 7UB  CBH  C  CH3   0  -0.436   2.2424  5.4795  -51.8604
 7UB  NAA  N  NR6   0  -0.579  -2.1535  6.0413  -47.2197
 7UB  NAK  N  NH1   0  -0.651  -6.8748  7.8873  -43.7227
 7UB  NAM  N  NT    0  -0.432  -1.7193  3.9201  -43.9766
 7UB  NBC  N  NR15  0  -0.471   0.8179  2.6869  -43.6760
 7UB  NBD  N  N     0  -0.272   1.9505  2.2404  -43.1418
 7UB  OAR  O  O     0  -0.456  -0.5508  6.3166  -45.6644
 7UB  OBG  O  O2    0  -0.466   1.3636  6.5229  -51.4916
 7UB  H1   H  HCR6  0   0.268  -6.0768  6.9278  -47.8741
 7UB  H2   H  H     0   0.283  -3.7275  6.2585  -48.5520
 7UB  H3   H  H     0   0.268  -3.7161  4.7228  -47.7115
 7UB  H4   H  HCH2  0   0.227  -3.8384  4.0417  -44.1865
 7UB  H5   H  HCH2  0   0.261  -2.9352  3.7385  -45.6774
 7UB  H6   H  HCH2  0   0.236  -0.5734  5.0277  -42.5978
 7UB  H7   H  HCH2  0   0.209  -2.1712  4.5659  -42.0100
 7UB  H8   H  HCH2  0   0.257  -1.5264  7.0049  -43.5091
 7UB  H9   H  HCH2  0   0.263  -3.0674  6.5047  -42.8403
 7UB  H10  H  HCH2  0   0.228  -2.3801  2.3001  -42.7662
 7UB  H11  H  HCH2  0   0.266  -1.9154  1.9117  -44.4178
 7UB  H12  H  HCH2  0   0.247  -5.5774  8.1569  -42.1237
 7UB  H13  H  HCH2  0   0.250  -7.2528  8.5696  -41.8267
 7UB  H14  H  HCR6  0   0.262  -0.4633  4.1560  -48.0563
 7UB  H15  H  HCR6  0   0.281   1.0974  4.3092  -49.9259
 7UB  H16  H  HCR6  0   0.264  -0.2129  8.3345  -50.6698
 7UB  H17  H  HCR6  0   0.262  -1.7685  8.1627  -48.7674
 7UB  H18  H  HCH1  0   0.254  -6.1717  5.6979  -42.0500
 7UB  H19  H  HCH2  0   0.249  -6.8431  5.5763  -39.6553
 7UB  H20  H  HCH2  0   0.242  -7.3885  7.3093  -39.7058
 7UB  H21  H  HCH2  0   0.242  -9.0334  6.7536  -41.5196
 7UB  H22  H  HCH2  0   0.248  -8.5017  5.0154  -41.4803
 7UB  H23  H  HCR5  0   0.254   2.2997  0.9040  -41.5801
 7UB  H24  H  HCR5  0   0.256  -0.4343  0.7670  -41.4139
 7UB  H25  H  HCH3  0   0.259   2.8122  5.8428  -52.7121
 7UB  H26  H  HCH3  0   0.229   2.9372  5.2268  -51.0551
 7UB  H27  H  HCH3  0   0.228   1.7040  4.5761  -52.1584
 7UB  H28  H  HNH1  0   0.391  -7.8051  8.1305  -44.0208
 7UB  H30  H  HNR5  0   0.408   0.8383  3.3632  -44.4241
 7UB  CAP  C  CH2   0  -0.334  -1.6567  2.5410  -43.5604

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 7UB  CBH  OBG  single    1.413  0.020  1.413
 7UB  OBG  CAV  single    1.344  0.020  1.344
 7UB  CAU  CAV  aromatic  1.394  0.020  1.394
 7UB  CAU  CAT  aromatic  1.389  0.020  1.389
 7UB  CAV  CAW  aromatic  1.397  0.020  1.397
 7UB  CAT  CAS  aromatic  1.385  0.020  1.385
 7UB  CAW  CAX  aromatic  1.381  0.020  1.381
 7UB  CAS  CAX  aromatic  1.391  0.020  1.391
 7UB  CAS  NAA  single    1.421  0.020  1.421
 7UB  CAF  NAA  single    1.457  0.020  1.457
 7UB  CAF  C5   single    1.491  0.020  1.491
 7UB  NAA  CAB  single    1.356  0.020  1.356
 7UB  C6   C5   aromatic  1.387  0.020  1.387
 7UB  C6   N1   aromatic  1.319  0.020  1.319
 7UB  C5   C4   aromatic  1.386  0.020  1.386
 7UB  CAB  OAR  double    1.217  0.020  1.217
 7UB  CAB  CAC  single    1.534  0.020  1.534
 7UB  N1   C2   aromatic  1.341  0.020  1.341
 7UB  C4   CAC  single    1.507  0.020  1.507
 7UB  C4   N3   aromatic  1.320  0.020  1.320
 7UB  CAC  CAL  single    1.546  0.020  1.546
 7UB  CAC  CAO  single    1.534  0.020  1.534
 7UB  CAL  NAM  single    1.442  0.020  1.442
 7UB  C2   N3   aromatic  1.336  0.020  1.336
 7UB  C2   NAK  single    1.345  0.020  1.345
 7UB  CAO  CAN  single    1.536  0.020  1.536
 7UB  NAK  CAQ  single    1.445  0.020  1.445
 7UB  NAM  CAN  single    1.457  0.020  1.457
 7UB  NAM  CAP  single    1.442  0.020  1.442
 7UB  CAP  CBB  single    1.492  0.020  1.492
 7UB  CAQ  CAY  single    1.508  0.020  1.508
 7UB  CAY  CBA  single    1.497  0.020  1.497
 7UB  CAY  CAZ  single    1.497  0.020  1.497
 7UB  CBB  NBC  aromatic  1.345  0.020  1.345
 7UB  CBB  CBF  aromatic  1.377  0.020  1.377
 7UB  CBA  CAZ  single    1.500  0.020  1.500
 7UB  NBC  NBD  aromatic  1.329  0.020  1.329
 7UB  CBF  CBE  aromatic  1.406  0.020  1.406
 7UB  NBD  CBE  aromatic  1.320  0.020  1.320
 7UB  C6   H1   single    0.930  0.020  1.080
 7UB  CAF  H2   single    0.970  0.020  1.090
 7UB  CAF  H3   single    0.970  0.020  1.090
 7UB  CAL  H4   single    0.970  0.020  1.090
 7UB  CAL  H5   single    0.970  0.020  1.090
 7UB  CAN  H6   single    0.970  0.020  1.090
 7UB  CAN  H7   single    0.970  0.020  1.090
 7UB  CAO  H8   single    0.970  0.020  1.090
 7UB  CAO  H9   single    0.970  0.020  1.090
 7UB  CAP  H10  single    0.970  0.020  1.090
 7UB  CAP  H11  single    0.970  0.020  1.090
 7UB  CAQ  H12  single    0.970  0.020  1.090
 7UB  CAQ  H13  single    0.970  0.020  1.090
 7UB  CAT  H14  single    0.930  0.020  1.080
 7UB  CAU  H15  single    0.930  0.020  1.080
 7UB  CAW  H16  single    0.930  0.020  1.080
 7UB  CAX  H17  single    0.930  0.020  1.080
 7UB  CAY  H18  single    0.970  0.020  1.090
 7UB  CAZ  H19  single    0.970  0.020  1.090
 7UB  CAZ  H20  single    0.970  0.020  1.090
 7UB  CBA  H21  single    0.970  0.020  1.090
 7UB  CBA  H22  single    0.970  0.020  1.090
 7UB  CBE  H23  single    0.930  0.020  1.080
 7UB  CBF  H24  single    0.930  0.020  1.080
 7UB  CBH  H25  single    0.970  0.020  1.090
 7UB  CBH  H26  single    0.970  0.020  1.090
 7UB  CBH  H27  single    0.970  0.020  1.090
 7UB  NAK  H28  single    0.860  0.020  1.020
 7UB  NBC  H30  single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 7UB  CAC  C4   N3   119.75  3.000
 7UB  N3   C4   C5   122.34  3.000
 7UB  CAC  C4   C5   117.86  3.000
 7UB  CAF  C5   C6   124.27  3.000
 7UB  C6   C5   C4   115.70  3.000
 7UB  CAF  C5   C4   120.03  3.000
 7UB  H1   C6   N1   116.54  3.000
 7UB  H1   C6   C5   120.26  3.000
 7UB  N1   C6   C5   123.21  3.000
 7UB  C2   N1   C6   116.34  3.000
 7UB  C2   N3   C4   117.27  3.000
 7UB  NAK  C2   N3   118.09  3.000
 7UB  NAK  C2   N1   116.77  3.000
 7UB  N3   C2   N1   125.13  3.000
 7UB  OAR  CAB  NAA  121.88  3.000
 7UB  OAR  CAB  CAC  121.94  3.000
 7UB  NAA  CAB  CAC  116.16  3.000
 7UB  CAO  CAC  CAL  101.43  3.000
 7UB  CAO  CAC  CAB  111.14  3.000
 7UB  CAL  CAC  CAB  107.72  3.000
 7UB  CAO  CAC  C4   115.44  3.000
 7UB  CAL  CAC  C4   109.83  3.000
 7UB  CAB  CAC  C4   110.66  3.000
 7UB  H3   CAF  H2   106.35  3.000
 7UB  H3   CAF  NAA  110.10  3.000
 7UB  H2   CAF  NAA  108.12  3.000
 7UB  H3   CAF  C5   111.41  3.000
 7UB  H2   CAF  C5   109.90  3.000
 7UB  NAA  CAF  C5   110.82  3.000
 7UB  H5   CAL  H4   107.35  3.000
 7UB  H5   CAL  NAM  111.01  3.000
 7UB  H4   CAL  NAM  113.18  3.000
 7UB  H5   CAL  CAC  114.35  3.000
 7UB  H4   CAL  CAC  108.87  3.000
 7UB  NAM  CAL  CAC  102.17  3.000
 7UB  H7   CAN  H6   107.26  3.000
 7UB  H7   CAN  NAM  111.14  3.000
 7UB  H6   CAN  NAM  110.77  3.000
 7UB  H7   CAN  CAO  109.99  3.000
 7UB  H6   CAN  CAO  112.68  3.000
 7UB  NAM  CAN  CAO  105.04  3.000
 7UB  H9   CAO  H8   107.36  3.000
 7UB  H9   CAO  CAN  110.38  3.000
 7UB  H8   CAO  CAN  112.66  3.000
 7UB  H9   CAO  CAC  109.21  3.000
 7UB  H8   CAO  CAC  111.78  3.000
 7UB  CAN  CAO  CAC  105.44  3.000
 7UB  H13  CAQ  H12  106.68  3.000
 7UB  H13  CAQ  NAK  107.00  3.000
 7UB  H12  CAQ  NAK  109.11  3.000
 7UB  H13  CAQ  CAY  109.72  3.000
 7UB  H12  CAQ  CAY  110.16  3.000
 7UB  NAK  CAQ  CAY  113.88  3.000
 7UB  NAA  CAS  CAX  119.94  3.000
 7UB  NAA  CAS  CAT  120.83  3.000
 7UB  CAX  CAS  CAT  119.19  3.000
 7UB  H14  CAT  CAU  119.33  3.000
 7UB  H14  CAT  CAS  119.82  3.000
 7UB  CAU  CAT  CAS  120.85  3.000
 7UB  H15  CAU  CAV  121.44  3.000
 7UB  H15  CAU  CAT  118.75  3.000
 7UB  CAV  CAU  CAT  119.81  3.000
 7UB  OBG  CAV  CAW  116.20  3.000
 7UB  CAW  CAV  CAU  119.35  3.000
 7UB  OBG  CAV  CAU  124.45  3.000
 7UB  H16  CAW  CAX  120.23  3.000
 7UB  H16  CAW  CAV  119.53  3.000
 7UB  CAX  CAW  CAV  120.24  3.000
 7UB  H17  CAX  CAW  119.73  3.000
 7UB  H17  CAX  CAS  119.72  3.000
 7UB  CAW  CAX  CAS  120.56  3.000
 7UB  H18  CAY  CBA  116.42  3.000
 7UB  H18  CAY  CAZ  116.28  3.000
 7UB  CBA  CAY  CAZ   60.15  3.000
 7UB  H18  CAY  CAQ  114.56  3.000
 7UB  CAZ  CAY  CAQ  119.23  3.000
 7UB  CBA  CAY  CAQ  119.61  3.000
 7UB  H20  CAZ  H19  114.09  3.000
 7UB  H20  CAZ  CBA  117.81  3.000
 7UB  H19  CAZ  CBA  118.45  3.000
 7UB  H20  CAZ  CAY  117.93  3.000
 7UB  H19  CAZ  CAY  118.28  3.000
 7UB  CBA  CAZ  CAY   59.93  3.000
 7UB  H22  CBA  H21  114.14  3.000
 7UB  H22  CBA  CAZ  118.31  3.000
 7UB  H21  CBA  CAZ  117.78  3.000
 7UB  H22  CBA  CAY  118.36  3.000
 7UB  H21  CBA  CAY  117.92  3.000
 7UB  CAZ  CBA  CAY   59.92  3.000
 7UB  NBC  CBB  CBF  105.83  3.000
 7UB  CBF  CBB  CAP  132.21  3.000
 7UB  NBC  CBB  CAP  121.94  3.000
 7UB  H23  CBE  NBD  120.27  3.000
 7UB  H23  CBE  CBF  128.24  3.000
 7UB  NBD  CBE  CBF  111.49  3.000
 7UB  H24  CBF  CBE  128.32  3.000
 7UB  H24  CBF  CBB  127.18  3.000
 7UB  CBE  CBF  CBB  104.50  3.000
 7UB  H27  CBH  H26  108.84  3.000
 7UB  H27  CBH  H25  108.71  3.000
 7UB  H26  CBH  H25  108.74  3.000
 7UB  H27  CBH  OBG  112.02  3.000
 7UB  H26  CBH  OBG  111.94  3.000
 7UB  H25  CBH  OBG  106.48  3.000
 7UB  CAS  NAA  CAF  117.04  3.000
 7UB  CAF  NAA  CAB  123.29  3.000
 7UB  CAS  NAA  CAB  119.54  3.000
 7UB  H28  NAK  CAQ  118.23  3.000
 7UB  H28  NAK  C2   116.10  3.000
 7UB  CAQ  NAK  C2   124.20  3.000
 7UB  CAP  NAM  CAN  115.05  3.000
 7UB  CAP  NAM  CAL  114.68  3.000
 7UB  CAN  NAM  CAL  106.25  3.000
 7UB  H30  NBC  NBD  120.39  3.000
 7UB  H30  NBC  CBB  126.04  3.000
 7UB  NBD  NBC  CBB  113.53  3.000
 7UB  NBC  NBD  CBE  104.65  3.000
 7UB  CBH  OBG  CAV  118.71  3.000
 7UB  H11  CAP  H10  106.50  3.000
 7UB  H11  CAP  NAM  108.27  3.000
 7UB  H10  CAP  NAM  112.89  3.000
 7UB  H11  CAP  CBB  109.16  3.000
 7UB  H10  CAP  CBB  108.96  3.000
 7UB  NAM  CAP  CBB  110.92  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 7UB  CONST_01  N1   C6   C5   C4      0.00   0.0  0
 7UB  CONST_02  N1   C2   N3   C4      0.00   0.0  0
 7UB  CONST_04  C2   N1   C6   C5      0.00   0.0  0
 7UB  CONST_05  C2   N3   C4   C5      0.00   0.0  0
 7UB  CONST_06  N3   C4   C5   C6      0.00   0.0  0
 7UB  CONST_07  N3   C2   N1   C6      0.00   0.0  0
 7UB  CONST_08  CAV  CAU  CAT  CAS     0.00   0.0  0
 7UB  CONST_09  CAV  CAW  CAX  CAS     0.00   0.0  0
 7UB  CONST_10  CAW  CAV  CAU  CAT     0.00   0.0  0
 7UB  CONST_11  CAW  CAX  CAS  CAT     0.00   0.0  0
 7UB  CONST_12  CAX  CAW  CAV  CAU     0.00   0.0  0
 7UB  CONST_13  CAX  CAS  CAT  CAU     0.00   0.0  0
 7UB  CONST_14  CBE  NBD  NBC  CBB     0.00   0.0  0
 7UB  CONST_15  NBD  CBE  CBF  CBB     0.00   0.0  0
 7UB  CONST_16  NBC  CBB  CBF  CBE     0.00   0.0  0
 7UB  CONST_17  NBD  NBC  CBB  CBF     0.00   0.0  0
 7UB  CONST_18  NBC  NBD  CBE  CBF     0.00   0.0  0
 7UB  CONST_19  CAC  C4   C5   C6    180.00   0.0  0
 7UB  CONST_20  CAC  C4   N3   C2    180.00   0.0  0
 7UB  CONST_21  CAF  C5   C4   CAC     0.00   0.0  0
 7UB  CONST_22  NAA  CAS  CAT  CAU   180.00   0.0  0
 7UB  CONST_23  NAA  CAS  CAX  CAW   180.00   0.0  0
 7UB  CONST_24  CAS  NAA  CAB  CAC   180.00   0.0  0
 7UB  CONST_25  CAF  NAA  CAB  CAC     0.00   0.0  0
 7UB  CONST_26  NAK  C2   N3   C4    180.00   0.0  0
 7UB  CONST_27  NAK  C2   N1   C6    180.00   0.0  0
 7UB  CONST_28  NBD  NBC  CBB  CAP   180.00   0.0  0
 7UB  CONST_29  CBE  CBF  CBB  CAP   180.00   0.0  0
 7UB  CONST_30  OBG  CAV  CAU  CAT   180.00   0.0  0
 7UB  CONST_31  OBG  CAV  CAW  CAX   180.00   0.0  0
 7UB  CONST_32  OAR  CAB  NAA  CAF   180.00   0.0  0
 7UB  CONST_33  OAR  CAB  NAA  CAS     0.00   0.0  0
 7UB  CONST_34  H1   C6   C5   C4    180.00   0.0  0
 7UB  CONST_35  H1   C6   N1   C2    180.00   0.0  0
 7UB  CONST_36  H1   C6   C5   CAF     0.00   0.0  0
 7UB  CONST_37  H15  CAU  CAT  CAS   180.00   0.0  0
 7UB  CONST_38  H16  CAW  CAX  CAS   180.00   0.0  0
 7UB  CONST_39  H17  CAX  CAS  CAT   180.00   0.0  0
 7UB  CONST_40  H16  CAW  CAV  CAU   180.00   0.0  0
 7UB  CONST_41  H14  CAT  CAU  CAV   180.00   0.0  0
 7UB  CONST_42  H17  CAX  CAW  CAV   180.00   0.0  0
 7UB  CONST_43  H15  CAU  CAV  CAW   180.00   0.0  0
 7UB  CONST_44  H14  CAT  CAS  CAX   180.00   0.0  0
 7UB  CONST_45  H23  CBE  CBF  CBB   180.00   0.0  0
 7UB  CONST_46  H30  NBC  NBD  CBE   180.00   0.0  0
 7UB  CONST_47  H30  NBC  CBB  CBF   180.00   0.0  0
 7UB  CONST_48  H14  CAT  CAS  NAA     0.00   0.0  0
 7UB  CONST_49  H17  CAX  CAS  NAA     0.00   0.0  0
 7UB  CONST_50  H24  CBF  CBB  NBC   180.00   0.0  0
 7UB  CONST_51  H23  CBE  NBD  NBC   180.00   0.0  0
 7UB  CONST_52  H24  CBF  CBE  NBD   180.00   0.0  0
 7UB  CONST_53  CAQ  NAK  C2   N1    180.00   0.0  0
 7UB  CONST_54  CAQ  NAK  C2   N3      0.00   0.0  0
 7UB  CONST_55  H28  NAK  C2   N1      0.00   0.0  0
 7UB  CONST_56  H28  NAK  C2   N3    180.00   0.0  0
 7UB  Var_01    NAA  CAF  C5   C4    -33.14  30.0  1
 7UB  Var_02    CAB  NAA  CAF  C5     33.04  30.0  1
 7UB  Var_03    NAA  CAF  C5   C6    147.01  30.0  1
 7UB  Var_04    CAT  CAS  NAA  CAB    75.82  30.0  2
 7UB  Var_05    CAX  CAS  NAA  CAB  -106.21  30.0  2
 7UB  Var_06    CAN  NAM  CAL  CAC    44.68  30.0  1
 7UB  Var_07    NAM  CAN  CAO  CAC     3.90  30.0  1
 7UB  Var_08    CAT  CAS  NAA  CAF  -100.22  30.0  2
 7UB  Var_09    CAX  CAS  NAA  CAF    77.75  30.0  2
 7UB  Var_10    CAO  CAN  NAM  CAL   -30.55  30.0  1
 7UB  Var_11    CAP  NAM  CAL  CAC   172.94  30.0  1
 7UB  Var_12    CBB  CAP  NAM  CAL   166.54  30.0  3
 7UB  Var_13    CBB  CAP  NAM  CAN   -69.77  30.0  3
 7UB  Var_14    CAP  NAM  CAN  CAO  -158.60  30.0  1
 7UB  Var_15    CAZ  CBA  CAY  CAQ  -108.75  30.0  1
 7UB  Var_16    NAM  CAP  CBB  CBF   145.19  30.0  2
 7UB  Var_17    NBC  CBB  CAP  NAM   -36.94  30.0  2
 7UB  Var_18    H2   CAF  C5   C4   -152.58  30.0  1
 7UB  Var_19    H3   CAF  C5   C4     89.82  30.0  1
 7UB  Var_20    H2   CAF  C5   C6     27.56  30.0  1
 7UB  Var_21    H3   CAF  C5   C6    -90.04  30.0  1
 7UB  Var_22    H2   CAF  NAA  CAB   153.55  30.0  1
 7UB  Var_23    H3   CAF  NAA  CAB   -90.66  30.0  1
 7UB  Var_24    H6   CAN  CAO  CAC   124.59  30.0  1
 7UB  Var_25    H7   CAN  CAO  CAC  -115.79  30.0  1
 7UB  Var_26    H6   CAN  NAM  CAL  -152.49  30.0  1
 7UB  Var_27    H7   CAN  NAM  CAL    88.37  30.0  1
 7UB  Var_28    H4   CAL  NAM  CAN   -72.21  30.0  1
 7UB  Var_29    H5   CAL  NAM  CAN   167.00  30.0  1
 7UB  Var_30    H2   CAF  NAA  CAS   -30.58  30.0  1
 7UB  Var_31    H3   CAF  NAA  CAS    85.21  30.0  1
 7UB  Var_32    H19  CAZ  CBA  CAY  -108.00  30.0  1
 7UB  Var_33    H20  CAZ  CBA  CAY   107.85  30.0  1
 7UB  Var_34    H21  CBA  CAZ  CAY  -107.85  30.0  1
 7UB  Var_35    H22  CBA  CAZ  CAY   108.15  30.0  1
 7UB  Var_36    H18  CAY  CBA  CAZ   106.55  30.0  1
 7UB  Var_37    H8   CAO  CAN  NAM  -118.28  30.0  1
 7UB  Var_38    H9   CAO  CAN  NAM   121.72  30.0  1
 7UB  Var_39    CAY  CAQ  NAK  C2    -75.24  30.0  3
 7UB  Var_40    CBH  OBG  CAV  CAU    -2.05  30.0  3
 7UB  Var_41    CBH  OBG  CAV  CAW   178.21  30.0  3
 7UB  Var_42    NAK  CAQ  CAY  CAZ  -150.67  30.0  1
 7UB  Var_43    NAK  CAQ  CAY  CBA   -80.43  30.0  1
 7UB  Var_44    H10  CAP  NAM  CAL   -70.85  30.0  3
 7UB  Var_45    H11  CAP  NAM  CAL    46.80  30.0  3
 7UB  Var_46    H10  CAP  NAM  CAN    52.84  30.0  3
 7UB  Var_47    H11  CAP  NAM  CAN   170.49  30.0  3
 7UB  Var_48    H4   CAL  NAM  CAP    56.06  30.0  1
 7UB  Var_49    H5   CAL  NAM  CAP   -64.73  30.0  1
 7UB  Var_50    H6   CAN  NAM  CAP    79.46  30.0  1
 7UB  Var_51    H7   CAN  NAM  CAP   -39.68  30.0  1
 7UB  Var_52    H21  CBA  CAY  CAQ    -1.13  30.0  1
 7UB  Var_53    H22  CBA  CAY  CAQ   143.18  30.0  1
 7UB  Var_54    H19  CAZ  CAY  CAQ  -142.36  30.0  1
 7UB  Var_55    H20  CAZ  CAY  CAQ     1.72  30.0  1
 7UB  Var_56    H12  CAQ  CAY  CAZ    86.37  30.0  1
 7UB  Var_57    H13  CAQ  CAY  CAZ   -30.78  30.0  1
 7UB  Var_58    H12  CAQ  CAY  CBA   156.62  30.0  1
 7UB  Var_59    H13  CAQ  CAY  CBA    39.46  30.0  1
 7UB  Var_60    H10  CAP  CBB  CBF    20.33  30.0  2
 7UB  Var_61    H11  CAP  CBB  CBF   -95.60  30.0  2
 7UB  Var_62    H10  CAP  CBB  NBC  -161.80  30.0  2
 7UB  Var_63    H11  CAP  CBB  NBC    82.27  30.0  2
 7UB  Var_64    H12  CAQ  NAK  C2     48.28  30.0  3
 7UB  Var_65    H13  CAQ  NAK  C2    163.35  30.0  3
 7UB  Var_66    H25  CBH  OBG  CAV  -178.86  30.0  3
 7UB  Var_67    H26  CBH  OBG  CAV   -60.16  30.0  3
 7UB  Var_68    H27  CBH  OBG  CAV    62.42  30.0  3
 7UB  Var_69    H28  NAK  CAQ  CAY    90.30  30.0  2
 7UB  Var_70    H18  CAY  CAQ  NAK    64.89  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 7UB  chir_01  CAC  C4   CAL  CAO  positiv
 7UB  chir_02  CAY  CAQ  CBA  CAZ  both

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 7UB  plan-1  CBB  0.020
 7UB  plan-1  CBE  0.020
 7UB  plan-1  CBF  0.020
 7UB  plan-1  NBC  0.020
 7UB  plan-1  NBD  0.020
 7UB  plan-1  H23  0.020
 7UB  plan-1  H24  0.020
 7UB  plan-1  H30  0.020
 7UB  plan-1  CAP  0.020
 7UB  plan-2  CAS  0.020
 7UB  plan-2  CAT  0.020
 7UB  plan-2  CAU  0.020
 7UB  plan-2  CAV  0.020
 7UB  plan-2  CAW  0.020
 7UB  plan-2  CAX  0.020
 7UB  plan-2  NAA  0.020
 7UB  plan-2  OBG  0.020
 7UB  plan-2  H14  0.020
 7UB  plan-2  H15  0.020
 7UB  plan-2  H16  0.020
 7UB  plan-2  H17  0.020
 7UB  plan-3  C2   0.020
 7UB  plan-3  CAQ  0.020
 7UB  plan-3  NAK  0.020
 7UB  plan-3  H28  0.020
 7UB  plan-4  C4   0.020
 7UB  plan-4  C5   0.020
 7UB  plan-4  C6   0.020
 7UB  plan-4  N1   0.020
 7UB  plan-4  N3   0.020
 7UB  plan-4  C2   0.020
 7UB  plan-4  CAC  0.020
 7UB  plan-4  CAF  0.020
 7UB  plan-4  NAK  0.020
 7UB  plan-4  H1   0.020
 7UB  plan-5  CAB  0.020
 7UB  plan-5  CAC  0.020
 7UB  plan-5  CAF  0.020
 7UB  plan-5  CAS  0.020
 7UB  plan-5  NAA  0.020
 7UB  plan-5  OAR  0.020

